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Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
Albani, Simone; Costanzi, Elisa; Hoang, Gia Linh; Kuzikov, Maria; Frings, Marcus; Ansari, Narjes; Demitri, Nicola; Nguyen, Toan T; Rizzi, Valerio; Schulz, Jörg B; Bolm, Carsten; Zaliani, Andrea; Carloni, Paolo; Storici, Paola; Rossetti, Giulia.
Affiliation
  • Albani S; Institute for Neuroscience and Medicine (INM-9), Forschungszentrum Jülich, Jülich 52425, Germany.
  • Costanzi E; Faculty of Mathematics, Computer Science and Natural Sciences, RWTH Aachen, Aachen 52062, Germany.
  • Hoang GL; Elettra-Sincrotrone Trieste S.C.p.A., SS 14 - km 163, 5 in AREA Science Park, 34149 Basovizza, Trieste, Italy.
  • Kuzikov M; JARA-Brain Institute Molecular Neuroscience and Neuroimaging, Research Center Jülich GmbH, Jülich 52425, Germany.
  • Frings M; RWTH Aachen University, Aachen 52056, Germany.
  • Ansari N; Fraunhofer Cluster of Excellence for Immune-Mediated Diseases (CIMD), Theodor Stern Kai 7, Frankfurt 60590, Germany.
  • Demitri N; Constructor University, School of Science, Campus Ring 1, Bremen 28759, Germany.
  • Nguyen TT; Institute of Organic Chemistry, RWTH Aachen University, Landoltweg 1, Aachen 52074, Germany.
  • Rizzi V; Atomistic Simulations, Italian Institute of Technology, Via Enrico Melen, 83, 16152 Genova, Italy.
  • Schulz JB; Elettra-Sincrotrone Trieste S.C.p.A., SS 14 - km 163, 5 in AREA Science Park, 34149 Basovizza, Trieste, Italy.
  • Bolm C; Key Laboratory for Multiscale Simulation of Complex Systems, and Department of Theoretical Physics, Faculty of Physics, University of Science, Vietnam National University - Hanoi, 334 Nguyen Trai Street, Thanh Xuan, Hanoi 11400, Vietnam.
  • Zaliani A; School of Pharmaceutical Sciences, University of Geneva, Rue Michel Servet 1, 1206 Genève, Switzerland.
  • Carloni P; JARA-Brain Institute Molecular Neuroscience and Neuroimaging, Research Center Jülich GmbH, Jülich 52425, Germany.
  • Storici P; RWTH Aachen University, Aachen 52056, Germany.
  • Rossetti G; Department of Neurology, Medical Faculty, RWTH Aachen University, Aachen 52074, Germany.
J Chem Inf Model ; 64(3): 892-904, 2024 Feb 12.
Article in En | MEDLINE | ID: mdl-38051605
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: COVID-19 Limits: Humans Language: En Journal: J Chem Inf Model Year: 2024 Document type: Article
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PubMed Links
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: COVID-19 Limits: Humans Language: En Journal: J Chem Inf Model Year: 2024 Document type: Article